tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate

C57H78N16O6 — CID 159640222

About tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate (PubChem CID 159640222) has the molecular formula C57H78N16O6 and a molecular weight of 1083.36 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 159640222
• Molecular Formula: C57H78N16O6
• Molecular Weight: 1083.36 g/mol
• Exact Mass: 1082.63
• IUPAC Name: tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)CC1.CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCN5CCN(C(=O)OC(C)(C)C)CC5)c4n3)cc2)CC1
• InChI: InChI=1S/C29H40N8O3.C28H38N8O3/c1-29(2,3)40-28(39)36-18-13-34(14-19-36)15-20-37-25(38)10-5-22-21-30-27(32-26(22)37)31-23-6-8-24(9-7-23)35-16-11-33(4)12-17-35;1-28(2,3)39-27(38)35-17-14-33(15-18-35)16-19-36-24(37)9-4-21-20-30-26(32-25(21)36)31-22-5-7-23(8-6-22)34-12-10-29-11-13-34/h5-10,21H,11-20H2,1-4H3,(H,30,31,32);4-9,20,29H,10-19H2,1-3H3,(H,30,31,32)
• InChIKey: MQGHUEAFKDZBMO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 206.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.36
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate (CID 159640222) is tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)CC1.CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCN5CCN(C(=O)OC(C)(C)C)CC5)c4n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is MQGHUEAFKDZBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3.C28H38N8O3/c1-29(2,3)40-28(39)36-18-13-34(14-19-36)15-20-37-25(38)10-5-22-21-30-27(32-26(22)37)31-23-6-8-24(9-7-23)35-16-11-33(4)12-17-35;1-28(2,3)39-27(38)35-17-14-33(15-18-35)16-19-36-24(37)9-4-21-20-30-26(32-25(21)36)31-22-5-7-23(8-6-22)34-12-10-29-11-13-34/h5-10,21H,11-20H2,1-4H3,(H,30,31,32);4-9,20,29H,10-19H2,1-3H3,(H,30,31,32).

What are the key properties of tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 1083.36 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 159640222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).